Thermal stability and detonation characters of nitro-substituted derivatives of pyrazole

Abstract

High-energy-density compounds are designed successively by substituting the hydrogen atoms of 1H-pyrazole by the nitro group. The thermal stabilities are explored by the calculations of the heat of formation, bond orders, and bond dissociation energy at the B3PW91/6-311 + G(d,p) level. To evaluate the potential application as high-energy-density compounds, the molecular density (ρ), explosive heat (Q), the detonation velocity and detonation pressure are evaluated by using the empirical Kamlet-Jacobs equation. Based on our calculations, five molecules (3,4,5-trinitro-1H-pyrazole, 1,4,5-trinitro-1H-pyrazole, 1,3,5-trinitro-1H-pyrazole, 1,3,4-trinitro-1H-pyrazole, 1,3,4,5-tetranitro-1H-pyrazole) reached the balance between the stability and detonation characters and can be regarded as the potential high-energy-density compounds.